3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
5.7521 -3.4410 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 1.2587 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5175 0.3761 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2716 0.1663 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9573 -0.8858 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 -0.9610 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 2.3094 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 1.0177 -1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0978 0.7318 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 1.9771 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 2.3992 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 2.0706 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 0.0773 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 2.3055 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 0.1253 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -0.4618 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6376 -1.4468 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 0.6830 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3025 -1.9325 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 0.0763 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -1.2758 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8396 -0.7801 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 -2.7510 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 0.6467 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -2.2519 0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9937 -0.3015 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0582 -1.6417 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3402 1.9100 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 0.0689 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 -0.2350 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 -1.7809 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -0.8382 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -1.9385 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 -0.8205 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 2.0891 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 3.3078 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 1.2821 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 2.4854 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 1.2853 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 2.7454 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 1.7035 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 3.4002 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 2.8659 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 2.0865 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5741 -0.7749 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 0.5991 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 3.1259 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 2.6609 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 2.1593 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 -0.8257 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 0.3885 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 -0.9676 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 -2.3095 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4000 -0.9618 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 1.6495 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1413 -2.5841 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 -1.1364 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -1.7874 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0400 -0.1769 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4418 -1.1715 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4818 -0.1228 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 -2.1356 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 -3.2288 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8522 -3.5455 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -2.5266 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9997 0.1341 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 -0.4711 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5259 -1.5099 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 -2.3389 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3299 2.2991 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 2.5863 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -3.2074 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 55 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
QYSXJUFSXHHAJI-FVUVGDFOSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
